tert-butyl (9R,13R)-4-bromo-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate

C18H26BrN3O3 — CID 86596356

IUPACtert-butyl (9R,13R)-4-bromo-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
SMILESCCOc1cc2c(nc1Br)N1[C@H](C2)CN(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C18H26BrN3O3/c1-6-24-14-8-12-7-13-10-21(17(23)25-18(3,4)5)9-11(2)22(13)16(12)20-15(14)19/h8,11,13H,6-7,9-10H2,1-5H3/t11-,13-/m1/s1
InChIKeyOAYITTIHYNQFMC-DGCLKSJQSA-N
MW412.33 g/mol
LogP3.61
Rot. Bonds2

About tert-butyl (9R,13R)-4-bromo-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate

tert-butyl (9R,13R)-4-bromo-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate (PubChem CID 86596356) has the molecular formula C18H26BrN3O3 and a molecular weight of 412.33 g/mol. Its IUPAC name is tert-butyl (9R,13R)-4-bromo-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (9R,13R)-4-bromo-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
PubChem CID86596356
Molecular FormulaC18H26BrN3O3
Molecular Weight412.33 g/mol
Exact Mass411.12
IUPAC Nametert-butyl (9R,13R)-4-bromo-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
SMILESCCOc1cc2c(nc1Br)N1[C@H](C2)CN(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C18H26BrN3O3/c1-6-24-14-8-12-7-13-10-21(17(23)25-18(3,4)5)9-11(2)22(13)16(12)20-15(14)19/h8,11,13H,6-7,9-10H2,1-5H3/t11-,13-/m1/s1
InChIKeyOAYITTIHYNQFMC-DGCLKSJQSA-N
XLogP3.61
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (9R,13R)-4-bromo-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (9R,13R)-4-bromo-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
The IUPAC name of tert-butyl (9R,13R)-4-bromo-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate (CID 86596356) is tert-butyl (9R,13R)-4-bromo-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate.
What is the SMILES notation for tert-butyl (9R,13R)-4-bromo-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
The canonical SMILES for tert-butyl (9R,13R)-4-bromo-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate is CCOc1cc2c(nc1Br)N1[C@H](C2)CN(C(=O)OC(C)(C)C)C[C@H]1C.
What is the InChIKey of tert-butyl (9R,13R)-4-bromo-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
The InChIKey is OAYITTIHYNQFMC-DGCLKSJQSA-N. The full InChI is InChI=1S/C18H26BrN3O3/c1-6-24-14-8-12-7-13-10-21(17(23)25-18(3,4)5)9-11(2)22(13)16(12)20-15(14)19/h8,11,13H,6-7,9-10H2,1-5H3/t11-,13-/m1/s1.
What are the key properties of tert-butyl (9R,13R)-4-bromo-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
tert-butyl (9R,13R)-4-bromo-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate has a molecular weight of 412.33 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9R,13R)-4-bromo-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate is sourced from PubChem (CID 86596356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).